Compound Detail

CHEMBL219015

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL219015
Phase	Preclinical
Structure Type	MOL
InChI Key	JTIJBQLFJJJIJO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.4

MW (Da)

4.27

ALogP

HBA

HBD

51.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.28

EC50 1 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HFF CHEMBL614071	IC50	7.28	7.28	53.0	1
Glucocorticoid receptor CHEMBL2034	IC50	6.92	6.92	120.0	1
HFF CHEMBL614071	EC50	6.77	6.77	170.0	1
Mineralocorticoid receptor CHEMBL1994	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HFF	IC50	=	53.0	nM	7.28	Inhibition of IL1-stimulated IL6 production in HFF cells	17181172
Glucocorticoid receptor	IC50	=	120.0	nM	6.92	Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP ass...	17181172
HFF	EC50	=	170.0	nM	6.77	Induction of aromatase activity in HFF cells assessed as production of beta estr...	17181172
Mineralocorticoid receptor	IC50	=	1900.0	nM	5.72	Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP ass...	17181172

PubMed	DOI	Target Context	# Activities
17181172	10.1021/jm061273t	HFF	4
17181172	10.1021/jm061273t	HeLa	2
17181172	10.1021/jm061273t	Glucocorticoid receptor	1
17181172	10.1021/jm061273t	Progesterone receptor	1
17181172	10.1021/jm061273t	Mineralocorticoid receptor	1

Data from ChEMBL 36 via Core Engine